1 Department of Micro- and Nanotechnology, Technical University of Denmark2 Theoretical Nanotechnology, Department of Micro- and Nanotechnology, Technical University of Denmark3 Center for Nanostructured Graphene, Center, Technical University of Denmark4 Aalborg University
Boron and nitrogen substitutional impurities in graphene are analyzed using a self-consistent tight-binding approach. An analytical result for the impurity Green's function is derived taking broken electron-hole symmetry into account and validated by comparison to numerical diagonalization. The impurity potential depends sensitively on the impurity occupancy, leading to a self-consistency requirement. We solve this problem using the impurity Green's function and determine the self-consistent local density of states at the impurity site and, thereby, identify acceptor and donor energy resonances.
Physical Review B (condensed Matter and Materials Physics), 2013, Vol 87, Issue 15